Trapani Stefano, Abergel Chantal, Gutsche Irina, Horcajada Cristina, Fita Ignacio, Navaza Jorge
Laboratoire de Virologie Moléculaire et Structurale, CNRS UMR 2472 LVMS, 1 Avenue de la Terrasse, Bâtiment 14B, 91198 Gif-sur-Yvette, France.
Acta Crystallogr D Biol Crystallogr. 2006 May;62(Pt 5):467-75. doi: 10.1107/S0907444906005361. Epub 2006 Apr 19.
A major effort has been made by the structural biology community to develop user-friendly software for the use of biologists. However, structural projects become more and more challenging and their solution often relies on a combination of information from various sources. Here, it is described how X-ray data, normal-mode analysis (NMA) and electron-microscopy (EM) data can be successfully combined in order to obtain a molecular-replacement (MR) solution for crystal structures containing multimeric molecules. NMA is used to simulate computationally the inherent internal flexibility of the monomer and thus enhance, together with the crystal noncrystallographic symmetry (NCS), the MR capabilities. NCS is also used to obtain a reliable EM reconstruction, which is then employed as a filter to construct oligomers starting from monomers. The feasibility of the direct use of EM reconstructions as a template for MR when the X-ray and EM data resolutions overlap is also discussed.
结构生物学界已付出巨大努力，为生物学家开发用户友好型软件。然而，结构项目变得越来越具有挑战性，其解决方案往往依赖于来自各种来源的信息组合。本文描述了如何成功地将X射线数据、正常模式分析（NMA）和电子显微镜（EM）数据相结合，以获得包含多聚体分子的晶体结构的分子置换（MR）解决方案。NMA用于通过计算模拟单体固有的内部灵活性，从而与晶体非晶体学对称性（NCS）一起增强MR能力。NCS还用于获得可靠的EM重建，然后将其用作从单体构建寡聚体的过滤器。本文还讨论了在X射线和EM数据分辨率重叠时，直接将EM重建用作MR模板的可行性。
